Abstract
In this chapter, PCCA + is described as a special spectral clustering algorithm which is applicable for molecular simulation data. From a mathematical point of view, only PCCA + is able to correctly identify the physical timescales of molecular motion. In order to decrease the statistical error of this timescales analysis, an adaptive clustering algorithm is necessary.
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Weber, M. (2013). Adaptive Spectral Clustering in Molecular Simulation. In: Giusti, A., Ritter, G., Vichi, M. (eds) Classification and Data Mining. Studies in Classification, Data Analysis, and Knowledge Organization. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-28894-4_18
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DOI: https://doi.org/10.1007/978-3-642-28894-4_18
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